4-fluoro-N-[(4-methylphenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide

C26H23FN2O5S — CID 1436889

About 4-fluoro-N-[(4-methylphenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide

4-fluoro-N-[(4-methylphenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide (PubChem CID 1436889) has the molecular formula C26H23FN2O5S and a molecular weight of 494.54 g/mol. Its IUPAC name is 4-fluoro-N-[(4-methylphenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(4-methylphenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
• PubChem CID: 1436889
• Molecular Formula: C26H23FN2O5S
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.13
• IUPAC Name: 4-fluoro-N-[(4-methylphenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
• SMILES: Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)S(=O)(=O)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C26H23FN2O5S/c1-17-2-4-18(5-3-17)15-29(35(31,32)22-8-6-21(27)7-9-22)16-20-12-19-13-24-25(34-11-10-33-24)14-23(19)28-26(20)30/h2-9,12-14H,10-11,15-16H2,1H3,(H,28,30)
• InChIKey: HLNWJDOZDFOCRH-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.54
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(4-methylphenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide?

The IUPAC name of 4-fluoro-N-[(4-methylphenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide (CID 1436889) is 4-fluoro-N-[(4-methylphenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide.

What is the SMILES notation for 4-fluoro-N-[(4-methylphenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide?

The canonical SMILES for 4-fluoro-N-[(4-methylphenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide is Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)S(=O)(=O)c2ccc(F)cc2)cc1.

What is the InChIKey of 4-fluoro-N-[(4-methylphenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide?

The InChIKey is HLNWJDOZDFOCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O5S/c1-17-2-4-18(5-3-17)15-29(35(31,32)22-8-6-21(27)7-9-22)16-20-12-19-13-24-25(34-11-10-33-24)14-23(19)28-26(20)30/h2-9,12-14H,10-11,15-16H2,1H3,(H,28,30).

What are the key properties of 4-fluoro-N-[(4-methylphenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide?

4-fluoro-N-[(4-methylphenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide has a molecular weight of 494.54 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(4-methylphenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 1436889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).